N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide

C25H40ClF2N3O5S — CID 137481688

IUPACN-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)C2CC=C(/C=C/CNCC(F)(F)C3CCC3)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H40ClF2N3O5S/c1-14(26)18(22-20(33)19(32)21(34)24(36-22)37-2)31-23(35)17-9-8-15(10-12-30-17)5-4-11-29-13-25(27,28)16-6-3-7-16/h4-5,8,14,16-22,24,29-30,32-34H,3,6-7,9-13H2,1-2H3,(H,31,35)/b5-4+/t14-,17?,18+,19-,20+,21+,22+,24+/m0/s1
InChIKeyHGIHAPZZOAIRDY-BLBNNXHVSA-N
MW568.13 g/mol
LogP1.53
Rot. Bonds11

About N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide

N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide (PubChem CID 137481688) has the molecular formula C25H40ClF2N3O5S and a molecular weight of 568.13 g/mol. Its IUPAC name is N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
PubChem CID137481688
Molecular FormulaC25H40ClF2N3O5S
Molecular Weight568.13 g/mol
Exact Mass567.23
IUPAC NameN-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide
SMILESCS[C@H]1O[C@H]([C@H](NC(=O)C2CC=C(/C=C/CNCC(F)(F)C3CCC3)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H40ClF2N3O5S/c1-14(26)18(22-20(33)19(32)21(34)24(36-22)37-2)31-23(35)17-9-8-15(10-12-30-17)5-4-11-29-13-25(27,28)16-6-3-7-16/h4-5,8,14,16-22,24,29-30,32-34H,3,6-7,9-13H2,1-2H3,(H,31,35)/b5-4+/t14-,17?,18+,19-,20+,21+,22+,24+/m0/s1
InChIKeyHGIHAPZZOAIRDY-BLBNNXHVSA-N
XLogP1.53
TPSA123.08 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.13
LogP ≤ 51.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
The IUPAC name of N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide (CID 137481688) is N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide is CS[C@H]1O[C@H]([C@H](NC(=O)C2CC=C(/C=C/CNCC(F)(F)C3CCC3)CCN2)[C@H](C)Cl)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
The InChIKey is HGIHAPZZOAIRDY-BLBNNXHVSA-N. The full InChI is InChI=1S/C25H40ClF2N3O5S/c1-14(26)18(22-20(33)19(32)21(34)24(36-22)37-2)31-23(35)17-9-8-15(10-12-30-17)5-4-11-29-13-25(27,28)16-6-3-7-16/h4-5,8,14,16-22,24,29-30,32-34H,3,6-7,9-13H2,1-2H3,(H,31,35)/b5-4+/t14-,17?,18+,19-,20+,21+,22+,24+/m0/s1.
What are the key properties of N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide?
N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide has a molecular weight of 568.13 g/mol, XLogP of 1.53, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-5-[(E)-3-[(2-cyclobutyl-2,2-difluoroethyl)amino]prop-1-enyl]-2,3,6,7-tetrahydro-1H-azepine-2-carboxamide is sourced from PubChem (CID 137481688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).